Merge branch 'develop' into j3_ion_deriv

Author: rcclay

.github/pull_request_template.md

@@ -15,7 +15,7 @@ _Delete the items that do not apply_
 - Refactoring (no functional changes, no api changes)
 - Build related changes
 - Testing changes (e.g. new unit/integration/performance tests)
-- Documentation changes
+- Documentation or build script changes
 - Other (please describe):
 
 ### Does this introduce a breaking change?

.github/workflows/ci-github-actions-self-hosted.yaml

@@ -20,10 +20,10 @@ jobs:
       fail-fast: false
       matrix:
         jobname: [
-            GCC11-NoMPI-MKL-Real-Mixed, # mixed precision
-            GCC11-NoMPI-MKL-Complex-Mixed,
-            GCC11-NoMPI-MKL-Real, # full precision
-            GCC11-NoMPI-MKL-Complex,
+            GCC11-MPI-MKL-AFQMC-Real-Mixed, # mixed precision
+            GCC11-MPI-MKL-AFQMC-Complex-Mixed,
+            GCC11-MPI-MKL-AFQMC-Real, # full precision
+            GCC11-MPI-MKL-AFQMC-Complex,
           ]
 
     steps:
@@ -52,7 +52,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -91,7 +91,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -151,7 +151,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{ matrix.jobname }}"
@@ -190,7 +190,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-sulfur CI ${{matrix.jobname}}"
@@ -247,7 +247,7 @@ jobs:
       # just like any other third-party service
       - name: Create PR status
         if: steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"
@@ -286,7 +286,7 @@ jobs:
 
       - name: Report PR status
         if: always() && steps.check.outputs.triggered == 'true'
-        uses: Sibz/[email protected].6
+        uses: guibranco/github-status-action-v2@v1.1.7
         with:
           authToken: ${{secrets.GITHUB_TOKEN}}
           context: "ornl-nitrogen CI ${{matrix.jobname}}"

.github/workflows/ci-github-actions.yaml

@@ -25,7 +25,8 @@ jobs:
             GCC9-NoMPI-Debug-Real,
             GCC9-NoMPI-NoOMP-Real,
             GCC9-NoMPI-NoOMP-Complex,
-            GCC9-NoMPI-Sandbox-Real,
+            GCC9-MPI-Sandbox-Real,
+            GCC9-NoMPI-Sandbox-Complex,
             GCC9-MPI-Gcov-Real,
             GCC9-MPI-Gcov-Complex,
             GCC12-NoMPI-Werror-Real,
@@ -36,6 +37,7 @@ jobs:
             Clang14-NoMPI-ASan-Complex,
             Clang14-NoMPI-UBSan-Real,
             Clang16-NoMPI-Offload-Real,
+            Clang16-NoMPI-Offload-Complex,
           ]
         include:
           - jobname: GCC9-NoMPI-Debug-Real
@@ -53,11 +55,16 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
-          - jobname: GCC9-NoMPI-Sandbox-Real
+          - jobname: GCC9-MPI-Sandbox-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
               options: -u 1001
 
+          - jobname: GCC9-NoMPI-Sandbox-Complex
+            container:
+              image: ghcr.io/qmcpack/ubuntu22-serial:latest
+              options: -u 1001
+
           - jobname: GCC9-MPI-Gcov-Real
             container:
               image: ghcr.io/qmcpack/ubuntu22-openmpi:latest
@@ -108,6 +115,11 @@ jobs:
               image: ghcr.io/qmcpack/ubuntu22-clang:latest
               options: -u 1001
 
+          - jobname: Clang16-NoMPI-Offload-Complex
+            container:
+              image: ghcr.io/qmcpack/ubuntu22-clang:latest
+              options: -u 1001
+
     steps:
       - name: Checkout Action
         uses: actions/checkout@v4
@@ -127,23 +139,25 @@ jobs:
 
       - name: Upload Coverage
         if: contains(matrix.jobname, 'Gcov') && github.repository_owner == 'QMCPACK'
-        uses: codecov/codecov-action@v3
+        uses: codecov/codecov-action@v4
         with:
           files: ../qmcpack-build/coverage.xml
           flags: tests-deterministic # optional
           name: codecov-QMCPACK # optional
           fail_ci_if_error: true # optional (default = false)
+        env:
+          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
 
   macos:
-    runs-on: macos-11
+    runs-on: macos-14
     env:
       GH_JOBNAME: ${{ matrix.jobname }}
       GH_OS: macOS
 
     strategy:
       fail-fast: false
       matrix:
-        jobname: [macOS-GCC11-NoMPI-Real]
+        jobname: [macOS-GCC14-NoMPI-Real]
 
     steps:
       - name: Checkout Action
@@ -152,12 +166,13 @@ jobs:
       - name: Set Python Version
         uses: actions/setup-python@v4
         with:
-          python-version: "3.10"
+          python-version: "3.12"
 
       - name: Setup Dependencies
         run: |
-          brew install ninja hdf5 fftw boost
-          pip3 install numpy h5py pandas
+          brew upgrade || brew link --overwrite [email protected]
+          brew install gcc@14 ninja hdf5 fftw boost
+          python3 -m pip install numpy==1.26.4 h5py pandas
 
       - name: Configure
         run: tests/test_automation/github-actions/ci/run_step.sh configure

CHANGELOG.md

@@ -2,12 +2,123 @@
 
 Notable changes to QMCPACK are documented in this file.
 
-## [Unreleased]
-
+## [4.0.0] - 2025-02-05
+
+This major release includes an important change in the default driver behavior, significantly expanded GPU support including fully
+GPU accelerated LCAO/Gaussian-basis set wavefunction support for both molecular and solid-state systems, improved GPU configuration
+options, a new fast spin-orbit implementation based on exact spin integration, a stochastic reconfiguration-based wavefunction
+optimizer for large parameter sets, self-healing wavefunction optimization, expanded implementation of the determinant localization (DLA)
+approach, and a new walker logging capability among many others. High-performance CPU execution is fully supported on laptops through
+to the largest CPU clusters. High-performance GPU execution on NVIDIA, Intel, and AMD GPUs is also fully supported on single GPUs up to
+the largest supercomputers. All users and developers are encouraged to check the extensive list of updates. In most cases small updates
+to old input files will be required to run with v4.0.0, which now also checks inputs more strictly for validity. NEXUS workflow scripts will
+need the least amount of changes. See the sections "QMCPACK's Performance Portable Implementation" and "Updating input files for batched
+drivers" in the manual, e.g., https://qmcpack.readthedocs.io/en/develop/performance_portable.html
+
+* IMPORTANT: the default drivers are now the batched versions in both QMCPACK and NEXUS. As detailed in the user guide, small
+  updates may be needed to inputs for the new batched versions. In addition to performance portable CPU and GPU support, the new
+  drivers check for unknown or inconsistent input settings. The batched implementation is sufficient to cover at least 95% of prior
+  QMCPACK publications. Less utilized features may not have been ported. Additional porting and optimizations will be guided by user
+  feedback. If you run into difficulties, please request support so that documentation can be updated to provide more guidance. To
+  recover legacy v3 behavior in QMCPACK, set the driver_version parameter to legacy
+  https://qmcpack.readthedocs.io/en/develop/input_overview.html#driver-version-parameter . For NEXUS put driver = 'legacy' within
+  generate_qmcpack sections. 
+* A single QMC_GPU option replaces the CMake options ENABLE_CUDA, ENABLE_ROCM, QMC_CUDA2HIP, ENABLE_SYCL and ENABLE_OFFLOAD. See
+  details of this option explained in the user guide. e.g. Set QMC_GPU to "openmp;cuda" for NVIDIA, "openmp;hip" for AMD, and
+  "openmp;sycl" for Intel GPUs. When not building from scratch, their cached entries in CMakeCache.txt needs to be removed.
+  [#5267](https://github.com/QMCPACK/qmcpack/pull/5267)
+* Adopted Code of Conduct [#4922](https://github.com/QMCPACK/qmcpack/pull/4922)
+* GPU accelerated LCAO calculations with Gaussian basis sets for isolated molecules through periodic solids. E.g. via
+  [#5021](https://github.com/QMCPACK/qmcpack/pull/5021), [#4808](https://github.com/QMCPACK/qmcpack/pull/4808)
+* GPU acceleration of real-to-real spline wavefunctions (SplineR2R) [#5198](https://github.com/QMCPACK/qmcpack/pull/5198)
+* Updated build recipes for ALCF Aurora and Polaris [#5279](https://github.com/QMCPACK/qmcpack/pull/5279), OLCF Frontier
+  [#5284](https://github.com/QMCPACK/qmcpack/pull/5284), NERSC Perlmutter [#5281](https://github.com/QMCPACK/qmcpack/5281).
+* Fast implementation of spin orbit by exact spin integration [#5119](https://github.com/QMCPACK/qmcpack/pull/5119)
+* Simple implementation of Stochastic Reconfiguration optimization scheme [#5017](https://github.com/QMCPACK/qmcpack/pull/5017)
+* Improved regularization in Stochastic Reconfiguration optimization and added documentation [#5157](https://github.com/QMCPACK/qmcpack/pull/5157)
+* Implement determinant locality approximation (DLA) with T-move (TM) [#5103](https://github.com/QMCPACK/qmcpack/pull/5103)
+* Converter for determinants coming from a PySCF CAS-CI or CAS-SCF calculations [#5005](https://github.com/QMCPACK/qmcpack/pull/5005)
+* Fast, efficient implementation of SOC [#4933](https://github.com/QMCPACK/qmcpack/pull/4933)
+* New Self-Healing Overlap Estimator [#4991](https://github.com/QMCPACK/qmcpack/pull/4991)
+* New walker logging capability - write per walker data during QMC [#5019](https://github.com/QMCPACK/qmcpack/pull/5019)
+* Walkers have unique walker_ids to enable complete walker history analysis [#5089](https://github.com/QMCPACK/qmcpack/pull/5089),
+  [#5063](https://github.com/QMCPACK/qmcpack/pull/5063)
+* 1-body reduced density matrix spinor support [#4807](https://github.com/QMCPACK/qmcpack/pull/4807)
 * Support for backflow optimization has been removed as part of refactoring and cleaning the codebase. QMC runs using backflow
-  wavefunctions are still supported. This feature is expected to eventually be reimplemented in v4. Users needing
-  backflow optimization can use previously released versions of QMCPACK or work towards its reimplementation in the modern code.
+  wavefunctions are still supported. This feature is expected to eventually be reimplemented. Users needing backflow optimization
+  can use previously released versions of QMCPACK or help work towards its reimplementation in the modern code.
   [#4688](https://github.com/QMCPACK/qmcpack/pull/4688)
+* Samples input tag supported in batched drivers [#4224](https://github.com/QMCPACK/qmcpack/pull/4224)
+* Update Eref during warm up in the batched driver [#4906](https://github.com/QMCPACK/qmcpack/pull/4906)
+* Expanded SYCL implementation, e.g. batched determinant support [#5043](https://github.com/QMCPACK/qmcpack/pull/5043)
+* All examples updated to specify driver_version where needed [#5271](https://github.com/QMCPACK/qmcpack/pull/5271)
+* Specify recompute period in performance tests so mixed and full precision runs are directly comparable [#5248](https://github.com/QMCPACK/qmcpack/pull/5248)
+* Added AMD rocTX support [#5199](https://github.com/QMCPACK/qmcpack/pull/5199)
+* Allow exact spin integration for SOECP alongside wave function optimization [#5173](https://github.com/QMCPACK/qmcpack/pull/5173)
+* Print block and warmup timings [#5058](https://github.com/QMCPACK/qmcpack/pull/5058)
+* Print more timing information during optimization [#4960](https://github.com/QMCPACK/qmcpack/pull/4960)
+* Allow setting the number of grid points in the short range Ewald summation of Coulomb interaction [#4928](https://github.com/QMCPACK/qmcpack/pull/4928)
+* For hybrid representation spinor wavefunctions, skip incorrect norm check [#5287](https://github.com/QMCPACK/qmcpack/pull/5287)
+* Increased input consistency checking [#5209](https://github.com/QMCPACK/qmcpack/pull/5209)
+* Checks for NaNs during trial wavefunction ratio and gradient handling [#4804](https://github.com/QMCPACK/qmcpack/pull/4804)
+* Additional zero protection in multideterminant runs. [#4775](https://github.com/QMCPACK/qmcpack/pull/4775)
+* Prevent SOECP exact spin evaluation with multideterminant wave functions due to incomplete code paths [#5111](https://github.com/QMCPACK/qmcpack/pull/5111)
+* Improved optimizer robustness - accept more eigenvalues to fix occasional optimizer failures [#4917](https://github.com/QMCPACK/qmcpack/pull/4917)
+* Documentation on OneShiftOnly updated [#5155](https://github.com/QMCPACK/qmcpack/pull/5155)
+* Documentation and test for eigensolver option (used in wavefunction optimization). [#5006](https://github.com/QMCPACK/qmcpack/pull/5006)
+* Documentation explaining how to choose MPI ranks [#4931](https://github.com/QMCPACK/qmcpack/pull/4931)
+* Documentation on composing orbital rotations [#4755](https://github.com/QMCPACK/qmcpack/pull/4755)
+* Documentation on orbital rotation [#4729](https://github.com/QMCPACK/qmcpack/pull/4729)
+* Documentation for source code/developers via new doxygen cmake target (use 'make doxygen') [#4700](https://github.com/QMCPACK/qmcpack/pull/4700)
+* Build script for ORNL Baseline [#5004](https://github.com/QMCPACK/qmcpack/pull/5004)
+* Build script for NREL Kestrel [#5095](https://github.com/QMCPACK/qmcpack/pull/5095)
+* Build script for Improv at ANL LCRC [#4994](https://github.com/QMCPACK/qmcpack/pull/4994)
+* convert4qmc compatible with DIRAC versions > 22 [#5196](https://github.com/QMCPACK/qmcpack/pull/5196)
+* convertpw4qmcpack prints a completion message [#5246](https://github.com/QMCPACK/qmcpack/pull/5246)
+* qdens: Increased precision in XSF format output [#5233](https://github.com/QMCPACK/qmcpack/pull/5233)
+* qmc-fit: help keys are auto-populated correctly [#5124](https://github.com/QMCPACK/qmcpack/pull/5124)
+* Fixed AFQMC compilation with CUDA 12.x [#4776](https://github.com/QMCPACK/qmcpack/pull/4776)
+* Bug fix: Full precision batched drivers recompute Slater matrices every 10 blocks vs never [#5249](https://github.com/QMCPACK/qmcpack/pull/5249)
+* Bug fix: Proper workspace array determination for LAPACK::geev() [#5194](https://github.com/QMCPACK/qmcpack/pull/5194)
+* Bug fix: Fix TMDLA in batched DMC driver runs [#5208](https://github.com/QMCPACK/qmcpack/pull/5208)
+* Bug fix: Fix DLA+TMv1 [#5113](https://github.com/QMCPACK/qmcpack/pull/5113)
+* Bug fix: spinors with orbital optimization [#4923](https://github.com/QMCPACK/qmcpack/pull/4923)
+* Bug fix: complex hybrid representation [#4939](https://github.com/QMCPACK/qmcpack/pull/4939)
+* Bug fix: In TrialWaveFunction mw_evalGrad for spinor wave functions [#4911](https://github.com/QMCPACK/qmcpack/pull/4911)
+* Bug fix: T-move in batched DMC driver [#4902](https://github.com/QMCPACK/qmcpack/pull/4902)
+* Bug fix: Fix indexing inside SplineX2X when outputting few orbitals than it holds [#4871](https://github.com/QMCPACK/qmcpack/pull/4871)
+* Bug fix: Backend Changes to correct PBC ACForces [#4855](https://github.com/QMCPACK/qmcpack/pull/4855)
+* Bug fix: Fix rare bounds error in spline Jastrow [#4828](https://github.com/QMCPACK/qmcpack/pull/4828)
+* Bug fix: Fix incorrect Expressions for Hamiltonian and Overlap Matrices with Complex Wavefunctions [#4821](https://github.com/QMCPACK/qmcpack/pull/4821)
+* Bug fix: Fix wrong PhaseDiff and protect NaN for DMCBatched [#4763](https://github.com/QMCPACK/qmcpack/pull/4763)
+* Many smaller fixes including AFQMC maintenance, added checks, tests and cleanup.
+
+### NEXUS
+
+* Nexus: NumPy 2 support [#5215](https://github.com/QMCPACK/qmcpack/pull/5215)
+* Nexus: Extensive examples for specifying estimators [#5214](https://github.com/QMCPACK/qmcpack/pull/5214)
+* Nexus: Implementation of Grand Canonical Twist Averaging (GCTA) with (spin)-adapted Fermi levels [#5029](https://github.com/QMCPACK/qmcpack/pull/5029)
+* Nexus: Support for GCTA with SOC calculations [#5098](https://github.com/QMCPACK/qmcpack/pull/5098)
+* Nexus: Support QE 7.2 DFT+U+V Hubbard format with nearest neighbors [#5230](https://github.com/QMCPACK/qmcpack/pull/5230)
+* Nexus: Capability to run self-consistent DFT+U+V in QE > 7.1  [#4528](https://github.com/QMCPACK/qmcpack/pull/4528)
+* Nexus: Support for supercell twists in PySCF workflows [#5073](https://github.com/QMCPACK/qmcpack/pull/5073)
+* Nexus: Spinor workflows capability [#4787](https://github.com/QMCPACK/qmcpack/pull/4787)
+* Nexus: Handle J3 terms in spin-orbit calculations [#5184](https://github.com/QMCPACK/qmcpack/pull/5184)
+* Nexus: Added dependency versions requirements files [#5256](https://github.com/QMCPACK/qmcpack/pull/5256)
+* Nexus: Support samples tag with batched drivers [#5134](https://github.com/QMCPACK/qmcpack/pull/5134)
+* Nexus: Print warning for the Nexus user before Quantum ESPRESSO wavefunction rsync (can be slow) [#4984](https://github.com/QMCPACK/qmcpack/pull/4984)
+* Nexus: Implement alternative to deprecated load_source [#4964](https://github.com/QMCPACK/qmcpack/pull/4964)
+* Nexus: Updates for QMCPACK batched input generation [#4867](https://github.com/QMCPACK/qmcpack/pull/4867)
+* Nexus: All inputs specify drivers where needed [#5278](https://github.com/QMCPACK/qmcpack/pull/5278)
+* Nexus: Set correct cusp in SOC Jastrow [#4868](https://github.com/QMCPACK/qmcpack/pull/4868)
+* Nexus: Support for Inti at ORNL [#5102](https://github.com/QMCPACK/qmcpack/pull/5102)
+* Nexus: Support LLNL machines Lassen and Ruby [#5097](https://github.com/QMCPACK/qmcpack/pull/5097)
+* Nexus: Support for NREL Kestrel [#5096](https://github.com/QMCPACK/qmcpack/pull/5096)
+* Nexus: Support for ANL LCRC machine Improv [#4983](https://github.com/QMCPACK/qmcpack/pull/4983)
+* Nexus: Support for SNL machines update [#4916](https://github.com/QMCPACK/qmcpack/pull/4916)
+* Nexus: Updated PBS job states for ALCF Polaris [#4987](https://github.com/QMCPACK/qmcpack/pull/4987)
+* Nexus: Bug fix for SOC J3 terms [#5200](https://github.com/QMCPACK/qmcpack/pull/5200)
+* Nexus: Bug fix for 1RDM input generation [#5067](https://github.com/QMCPACK/qmcpack/pull/5067)
 
 ## [3.17.1] - 2023-08-25
 
@@ -20,6 +131,7 @@ This minor release is recommended for all users and includes a couple of build f
 ### NEXUS
 
 * NEXUS: Support for spinor inputs. [#4707](https://github.com/QMCPACK/qmcpack/pull/4707)
+
 ## [3.17.0] - 2023-08-18
 
 This is a recommended release for all users. Thanks to everyone who contributed directly, reported an issue, or suggested an

CMake/ClangCompilers.cmake

@@ -1,7 +1,7 @@
 # Check compiler version
 if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 7.0)
   message(STATUS "Compiler Version ${CMAKE_CXX_COMPILER_VERSION}")
-  message(FATAL_ERROR "Requires clang 7.0 or higher ")
+  message(FATAL_ERROR "Requires Clang 7.0 or higher.")
 endif()
 
 if(CMAKE_CXX_COMPILER_VERSION VERSION_EQUAL 11.0.0
@@ -16,9 +16,13 @@ if(QMC_OMP)
   set(CMAKE_CXX_FLAGS "${CMAKE_CXX_FLAGS} -fopenmp")
 
   if(ENABLE_OFFLOAD)
-    if(DEFINED OFFLOAD_TARGET)
+    if(CMAKE_CXX_COMPILER_VERSION VERSION_LESS 16.0)
+      message(FATAL_ERROR "Requires Clang 16.0 or higher for OpenMP offload")
+    endif()
+
+    if(OFFLOAD_TARGET)
       set(OPENMP_OFFLOAD_COMPILE_OPTIONS "-fopenmp-targets=${OFFLOAD_TARGET}")
-      if(DEFINED OFFLOAD_ARCH)
+      if(OFFLOAD_ARCH)
         set(OPENMP_OFFLOAD_COMPILE_OPTIONS
             "${OPENMP_OFFLOAD_COMPILE_OPTIONS} -Xopenmp-target=${OFFLOAD_TARGET} -march=${OFFLOAD_ARCH}")
       endif()